6216185 -OEChem-04252400523D 63 66 0 0 0 0 0 0 0999 V2000 -5.0881 0.5889 1.6411 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7464 1.6444 1.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.3649 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -0.8080 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -1.5430 -2.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -4.1132 2.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -2.3593 3.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 0.4888 0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 0.6882 -0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 1.4852 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 -0.2151 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 2.4075 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9515 0.7792 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 0.1091 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 0.8918 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 0.2872 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 -0.5528 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.4650 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.6907 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 0.8089 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -0.4934 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 0.5237 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -0.3799 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -2.0094 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 1.5344 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 1.6479 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 0.8723 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 0.8920 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8552 1.0635 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3765 1.1109 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -2.8195 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -2.8515 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9003 1.2782 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6663 1.3020 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -3.7798 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 0.9224 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 2.0741 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 -0.8546 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -0.8577 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4584 3.0724 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 3.0326 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0491 1.3831 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8962 0.2484 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 0.7519 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 1.9461 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.0996 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -0.5426 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 1.4073 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.1221 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -2.4678 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -2.0860 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 2.3132 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 2.4908 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0453 1.0463 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2049 1.1316 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.2026 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -2.8472 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9088 1.4284 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4916 1.4704 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -3.4300 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -3.8006 -3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -4.7973 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -4.6219 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 14 2 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 31 1 0 0 0 0 6 63 1 0 0 0 0 7 31 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 22 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 6216185 > 1.2 > 1 22 34 29 18 21 16 13 24 4 8 20 26 17 27 6 23 32 33 19 14 28 25 5 15 31 10 12 3 9 30 7 11 2 > 43 1 -0.08 10 0.3 11 0.3 12 0.28 13 0.28 14 0.57 15 0.34 16 -0.09 17 0.14 18 0.08 19 0.03 2 -0.56 20 -0.18 21 0.08 22 0.33 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.15 3 -0.36 30 -0.15 31 0.66 32 0.28 33 -0.15 34 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.65 63 0.5 7 -0.57 8 -0.66 9 -0.57 > 12.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 31 anion 5 1 9 22 27 28 rings 6 18 19 21 23 25 26 rings 6 2 8 10 11 12 13 rings 6 27 28 29 30 33 34 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005ED9F900000001 > 98.2827 > 61.055 > 10 15 18272649052457914532 10076449 9 8935000382106890916 10299344 5 14345794937468992200 10930396 42 18114170952066912120 11524674 6 18040720277476658515 12202916 173 18411134740381858959 12592606 108 13839988820015796169 12838862 33 17895183403395867081 13383665 225 11959472097055550827 15198563 99 9078849519204671290 15320294 125 16370723742419153010 15840311 113 17560804312629827044 15849732 13 15936413338296431181 16628084 112 12108322847685731552 17899979 19 16343703257125241857 19315958 150 18040152903574800442 21049683 271 14620788302699140529 21792961 116 9439412341483679932 22224240 67 18060698390514869556 24180151 214 15698007327131365207 24771293 8 16917073256689908617 3383291 50 18113623387097094337 3552219 110 14189582940382322699 4173938 306 18408880724476026773 4258327 124 16916503782633412120 4403749 210 18128536166457908726 45266715 3 18262808354606831351 54039377 194 13406793311302544108 5758199 1 17704352169247192652 6058803 2 16664048297845018415 6669772 16 18334860468493388327 6691757 9 18114185254892856355 > 678.96 27.27 3.03 2.56 8.78 3.85 -1.77 -22.01 -5.45 3.25 -0.63 -1.07 2.23 4.31 > 1436.954 > 380.1 > 2 5 10 $$$$